4TWV
Horse heart myoglobin mutant (K45E/K63E/K96E) with Zn-deuteroporphyrin IX
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-D |
Synchrotron site | APS |
Beamline | 21-ID-D |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-06-09 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97872 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 28.530, 34.970, 123.450 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.530 - 1.060 |
R-factor | 0.1488 |
Rwork | 0.148 |
R-free | 0.16540 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3rj6 |
RMSD bond length | 0.006 |
RMSD bond angle | 1.179 |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0069) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 28.530 | 4.740 | 1.090 |
High resolution limit [Å] | 1.060 | 3.350 | 1.060 |
Rmerge | 0.064 | 0.029 | 0.536 |
Rmeas | 0.070 | 0.031 | 0.614 |
Rpim | 0.027 | 0.012 | |
Total number of observations | 367507 | 4384 | |
Number of reflections | 55463 | 1268 | 2986 |
<I/σ(I)> | 16.98 | 46.28 | 2.38 |
Completeness [%] | 96.9 | 99.7 | 72.2 |
Redundancy | 6.6 | 5.8 | |
CC(1/2) | 0.999 | 0.999 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 0.1 M Tris/HCl, 2.8 M ammonium sulfate |